4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C29H23F4N3O3 — CID 156695714

IUPAC4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3C(=O)N(CCN4CCOCC4)c4ccc(F)cc43)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C29H23F4N3O3/c30-21-4-7-26-23(17-21)24(28(37)36(26)10-9-35-11-13-38-14-12-35)15-19-1-5-22(6-2-19)39-27-8-3-20(18-34)16-25(27)29(31,32)33/h1-8,15-17H,9-14H2
InChIKeyHZNYOQFLPKQHFY-UHFFFAOYSA-N
MW537.51 g/mol
LogP5.73
Rot. Bonds6

About 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695714) has the molecular formula C29H23F4N3O3 and a molecular weight of 537.51 g/mol. Its IUPAC name is 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695714
Molecular FormulaC29H23F4N3O3
Molecular Weight537.51 g/mol
Exact Mass537.17
IUPAC Name4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3C(=O)N(CCN4CCOCC4)c4ccc(F)cc43)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C29H23F4N3O3/c30-21-4-7-26-23(17-21)24(28(37)36(26)10-9-35-11-13-38-14-12-35)15-19-1-5-22(6-2-19)39-27-8-3-20(18-34)16-25(27)29(31,32)33/h1-8,15-17H,9-14H2
InChIKeyHZNYOQFLPKQHFY-UHFFFAOYSA-N
XLogP5.73
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695714) is 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(C=C3C(=O)N(CCN4CCOCC4)c4ccc(F)cc43)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is HZNYOQFLPKQHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O3/c30-21-4-7-26-23(17-21)24(28(37)36(26)10-9-35-11-13-38-14-12-35)15-19-1-5-22(6-2-19)39-27-8-3-20(18-34)16-25(27)29(31,32)33/h1-8,15-17H,9-14H2.
What are the key properties of 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 537.51 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).